MMsINC Database Search


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MMsINC code: MMs02253164

Type: Ionized
Formula: C₂₀H₁₉O₂-

SMILES:

O=C([O-])CC=1c2c(CC(C)C=1c1ccccc1C)cccc2

InChI:

InChI=1/C20H20O2/c1-13-7-3-5-9-16(13)20-14(2)11-15-8-4-6-10-17(15)18(20)12-19(21)22/h3-10,14H,11-12H2,1-2H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4985 kcal/mol

Physical Properties
Molecular Weight: 291.37 g/mol	logS: -5.47138	SlogP: 3.23799	Reactive groups: 0

Topological Properties
Globularity: 0.18267	Sterimol/B1: 2.13069	Sterimol/B2: 4.92591	Sterimol/B3: 5.71886
Sterimol/B4: 6.36654	Sterimol/L: 14.4268

Surface and Volume Properties
Accessible surface: 504.517	Positive charged surface: 292.01	Negative charged surface: 212.506	Volume: 300.5
Hydrophobic surface: 424.777	Hydrophilic surface: 79.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02253163
NCID-ZINC01599960